N-(3-cyclopentylpropyl)-N-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 753791
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: c1(c2c(ncn1)CNCC2)N(CCCC1CCCC1)C
• Canonical SMILES: CN(c1ncnc2c1CCNC2)CCCC1CCCC1
• InChI: InChI=1S/C16H26N4/c1-20(10-4-7-13-5-2-3-6-13)16-14-8-9-17-11-15(14)18-12-19-16/h12-13,17H,2-11H2,1H3
• InChIKey: GFFARJOWKNDXAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopentylpropyl)-N-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(3-cyclopentylpropyl)-N-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-(3-cyclopentylpropyl)-N-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.629437
• LogD (pH = 7.4): 2.3450623
• Log P: 2.9128442
• 摩尔折射率: 83.9228 cm^3
• 极化性: 31.764002 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -2.64
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5